4-chloro-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 688086
• Molecular Formular: C16H16ClN5OS
• Molecular Mass: 361.84914
• Monoisotopic Mass: 361.07640884
• SMILES: c1(c(cn(n1)C)Cl)C(=O)Nc1c(Sc2c([nH]nc2C)C)cccc1
• Canonical SMILES: Cn1nc(c(c1)Cl)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H16ClN5OS/c1-9-15(10(2)20-19-9)24-13-7-5-4-6-12(13)18-16(23)14-11(17)8-22(3)21-14/h4-8H,1-3H3,(H,18,23)(H,19,20)
• InChIKey: HEPNYIZNYQKRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-chloro-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1-methylpyrazole-3-carboxamide
• Synonyms: 4-chloro-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-1-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3054836
• LogD (pH = 7.4): 3.3066318
• Log P: 3.3067505
• Molar Refractivity: 111.0404 cm^3
• Polarizability: 36.435055 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.71
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4